From chemistry-request@server.ccl.net Sun Jul 9 19:45:45 2000 Received: from uni03mr.unity.ncsu.edu (uni03mr.unity.ncsu.edu [152.1.1.166]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id TAA29724 for ; Sun, 9 Jul 2000 19:45:45 -0400 Received: from unity.ncsu.edu (pc284.tx.ncsu.edu [152.1.127.18]) by uni03mr.unity.ncsu.edu (8.8.8/8.8.8/UR01Feb99) with ESMTP id TAA23583 for ; Sun, 9 Jul 2000 19:43:42 -0400 (EDT) Message-ID: <39690EAD.41A8F6CB@unity.ncsu.edu> Date: Sun, 09 Jul 2000 19:45:49 -0400 From: AHMED MOHAMED EL-SHAFEI Organization: NCSU/College of Textiles To: chemistry@ccl.net Subject: Fortran Compiler for IRIX 6.2 Dear All, Does any one know of any fortran Compiler web site for IRIX 6.2 free? I was trying to install a fortran compiler to get G94 running on a silicon graphics machine, but I could not find any available free downloadable Fortran Compiler! I appreciated your help in advance. Ahmed From chemistry-request@server.ccl.net Sun Jul 9 11:57:11 2000 Received: from smtp.mail.yahoo.com (smtp.mail.yahoo.com [128.11.68.32]) by server.ccl.net (8.8.7/8.8.7) with SMTP id LAA27411 for ; Sun, 9 Jul 2000 11:57:11 -0400 Received: from s10062.pc.nus.edu.sg (HELO scip8239) (137.132.24.189) by smtp.mail.yahoo.com with SMTP; 9 Jul 2000 15:56:40 -0000 X-Apparently-From: Message-ID: <002401bfe9be$36cfa860$bd188489@nus.edu.sg> From: "Li Zhenhua" To: "=?gb2312?B?1cW12A==?=" , "CCL" References: <39681D5D.04487@mta1> Subject: Re: CCL:help on PM3 in g98 optimization Date: Sun, 9 Jul 2000 23:56:14 +0800 MIME-Version: 1.0 Content-Type: text/plain; charset="gb2312" Content-Transfer-Encoding: 8bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.50.4029.2901 X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4029.2901 Just yesterday, I met the same problem too. But after I rewrite geometry into z-matrix, and optimize with opt=z-matrix, it is OK. I don't know why. And we find that if we optimize the same cartissan geometry with methods other than semi-empirical methods, it is also OK. ----- Original Message ----- From: "ÕŵŲ" To: Sent: Sunday, July 09, 2000 2:36 PM Subject: CCL:help on PM3 in g98 optimization > > Dear cclers: > when I use PM3 to do optimization using g98(use internal coordinate), > there is often an incomplete coordinate error,how I avoid this. > > _____________________________________________ > http://www.263.net http://fsurvey.cnnic.net.cn/survey/index.html > __________________________________________________ Do You Yahoo!? Talk to your friends online with Yahoo! Messenger. http://im.yahoo.com From chemistry-request@server.ccl.net Mon Jul 10 02:59:36 2000 Received: from cpc.pp.molsci.csiro.au (firewall-user@cpc.molsci.csiro.au [138.194.241.18]) by server.ccl.net (8.8.7/8.8.7) with SMTP id CAA31338 for ; Mon, 10 Jul 2000 02:59:31 -0400 Received: by cpc.pp.molsci.csiro.au; id QAA21893; Mon, 10 Jul 2000 16:51:47 +1000 Received: from tigger.pp.molsci.csiro.au(138.194.245.49) by cpc.pp.molsci.csiro.au via smap (V4.2) id xma021856; Mon, 10 Jul 00 16:51:15 +1000 Received: from localhost (bra369@localhost) by tigger.pp.molsci.csiro.au (8.9.3/8.9.3) with SMTP id QAA11715 for ; Mon, 10 Jul 2000 16:58:40 +1000 (EST) Date: Mon, 10 Jul 2000 16:58:40 +1000 (EST) From: Kim Branson To: chemistry@ccl.net Subject: Compiling DOCK 4.01 In-Reply-To: <395C634A.5E8B38@nibsc.ac.uk> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi all, Has anyone out there managed to compile dock for any other platform than SGI, i'm currently trying to build it for linux and later Windoze NT and Solaris. The current linux build fails at the linking step using gcc and g77. Thanks Kim Branson Biomolecular Research Institute 343 Royal Parade Parkvile Victoria Australia From chemistry-request@server.ccl.net Mon Jul 10 06:26:30 2000 Received: from coltrane.dichi.unina.it (cavallo@coltrane.dichi.unina.it [192.135.165.154]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id GAA32336 for ; Mon, 10 Jul 2000 06:26:29 -0400 Received: from localhost (cavallo@localhost) by coltrane.dichi.unina.it (8.8.7/8.8.7) with ESMTP id LAA00582 for ; Mon, 10 Jul 2000 11:39:56 GMT X-Authentication-Warning: coltrane.dichi.unina.it: cavallo owned process doing -bs Date: Mon, 10 Jul 2000 11:39:56 +0000 (GMT) From: Luigi Cavallo X-Sender: cavallo@coltrane.dichi.unina.it To: chemistry@ccl.net Subject: coordinates of DMPC bilayer Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear all, I am looking for coordinates of a bilayer of DMPC for use in MD simulations, and eventually parameters to be used with GROMOS. Thanx in advance, gg -------------------------------------------------------------------------- | Dr. Luigi Cavallo Dept. of Chemistry | | Ph: ++39-81-2536635 Univ. of Naples | | Fax: ++39-81-5527771 Via Mezzocannone 4 | | Email cavallo@chemistry.unina.it I-80134 Napoli, ITALY | -------------------------------------------------------------------------- From chemistry-request@server.ccl.net Sun Jul 9 23:39:47 2000 Received: from pigeon.vu.edu.au (pigeon.vu.edu.AU [140.159.30.12]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id XAA30509 for ; Sun, 9 Jul 2000 23:39:44 -0400 Received: from Adnan.vu.edu.au ([140.159.206.3]) by pigeon.vu.edu.au (8.9.3/8.9.3) with SMTP id NAA01886 for ; Mon, 10 Jul 2000 13:39:16 +1000 (EST) Message-Id: <200007100339.NAA01886@pigeon.vu.edu.au> X-Sender: s3077339@students.vu.edu.au (Unverified) X-Mailer: QUALCOMM Windows Eudora Pro Version 4.0.1 Date: Mon, 10 Jul 2000 14:18:50 +1000 To: chemistry@ccl.net From: Adnan Hazar Subject: missing parameters - AMBER Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Dear All, I would greatly appreciate any help to find a data set (preferably more recent then Cornell et al. 1995) or the individual values for the following missing parameters. I have already done a thorough search on the net, not much luck. I am using HyperChem 4.5 for conformational search. missing AMBER parameters: CT-OS-C CT-OS-C-N CT-OS-C-O OS-C OS-C-N OS-C-O OS-CT-C any pointers or individual values I'd be very happy. many thanks in advance Adnan From chemistry-request@server.ccl.net Mon Jul 10 07:05:47 2000 Received: from salve.edu (root@mail.salve.edu [208.131.51.14]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id HAA00644 for ; Mon, 10 Jul 2000 07:05:46 -0400 Received: from salve5.salve.edu (salve5.salve.edu [208.131.51.7]) by salve.edu (8.9.3 (MessagingDirect 1.0.2)/8.9.3) with ESMTP id HAA26004 for ; Mon, 10 Jul 2000 07:10:49 -0400 Date: Mon, 10 Jul 2000 06:55:29 -0400 (EDT) From: Ascanio DiPippo To: chemistry@ccl.net Subject: G94 (Gaussian 94 manual) Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Colleagues, A short time ago, someone was looking for a copy(or access to) the manual for GAUSSIAN 94 User's Reference manual) I have access to Revision D.1 and higher. Please contact me at this e-mail address in the next week or so as I will be attending a Gordon Conference at this Salve Regina University site in Newport, R.I Rocco M. From chemistry-request@server.ccl.net Mon Jul 10 11:33:17 2000 Received: from ucidoor.unitedcatalysts.com ([208.23.162.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA02463 for ; Mon, 10 Jul 2000 11:33:17 -0400 Received: by ucidoor.unitedcatalysts.com; (8.8.8/1.3/10May95) id LAA32036; Mon, 10 Jul 2000 11:39:20 -0400 (EDT) Received: from 10.1.0.50 by ucismtp02.unitedcatalysts.com (InterScan E-Mail VirusWall NT); Mon, 10 Jul 2000 11:31:24 -0400 (Eastern Daylight Time) Received: from lvlxch01.unitedcatalysts.com ([10.1.0.88]) by lvlmail.unitedcatalysts.com (PMDF V5.2-32 #33820) with ESMTP id <0FXH00LM8NCZUW@lvlmail.unitedcatalysts.com> for chemistry@ccl.net; Mon, 10 Jul 2000 11:36:37 -0400 (EDT) Received: by LVLXCH01 with Internet Mail Service (5.5.2650.21) id ; Mon, 10 Jul 2000 11:31:17 -0400 Content-return: allowed Date: Mon, 10 Jul 2000 11:31:15 -0400 From: "Shobe, Dave" Subject: color prediction To: "'CCL'" Message-id: <157A51F55AAAD3119CD70008C7B1629D6383ED@LVLXCH01> MIME-version: 1.0 X-Mailer: Internet Mail Service (5.5.2650.21) Content-type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id LAA02464 I didn't get as much response to this as I'd like--I still don't have a procedure for obtaining a complete spectrum (intensity vs. wavelength). But several people have asked for a summary of the responses, so here they are: --David Shobe Süd-Chemie Inc. phone (502) 634-7409 fax (502) 634-7724 email dshobe@sud-chemieinc.com ============================== > 1. What level of theory is needed to get accurate electronic excitation > energies? I suppose this differs for organic and inorganic chromophores. [from Huub van Dam] To answer question 1 this question should be viewed in the light of question 3. I.e. it is not enough to have a way of finding an accurate excitation energy for just 1 excitation. You need an accurate way to calculate the entire visible spectrum. Traditionally selected CI methods have been used to calculate spectra, but they can be costly. To calculate spectra response methods are quite suitable. In this category the TD-DFT methods seem to be doing a good job nowadays. (Remember you need the intensities as well as the energies). [from John McKelvey] For calculations of Lmax, for example, one could try the INDO/1S method of Zerner, or even ab initio mmethods, and perhaps get reasonable trends. The quality of the trends can be _significantly_ affected by geometry quality:6-31G*/b3lyp>6-31G*/blyp>3-21g/HF>am1>>pm3>>macromodel. ========================= > 2. Is the electronic excitation energy pretty much equal to lambda-max, > after the usual unit conversions? Or do factors like vibrational coupling > come into play in a big way? [from Huub van Dam] Normally the vibrational motion should not have a big effect on the electronic excitation energies. ========================= > 3. To predict color you would need the entire absorption-vs.-wavelength > plot, not just the lambda-max. How does one get that? [from John McKelvey] Now, to get the _spectrum_ correct, one needs the correlation between experiment and theory for Lmax to have slope=1 and intercept to be 0. Significant recalibration work needs to be done. [I've done this before, and am currently a consultant in exactly this area.] My goal is to reproduce the total spectrum from Lmax, oscillator strength, band-width, and extinction coefficient. Non-trivial, but fun for me.] Vibrational effects play a role, and have to be taken into account. ======================== > 4. Once one has such a plot, how does one convert into a perceived color? > How does this interact with lighting conditions? [from Huub van Dam] The lighting conditions shouldn't be too difficult. The perceived color is caused by the light that reflects from the pigment. The reflected light is the incoming light minus what is absorbed by the pigment. A more interesting question is how do you simulate the spectrum you calculated on a RGB screen. To answer this question you need to find more about the human eye, like what are the 3 main frequencies it can absorb and how strongly is each frequency being absorbed. Another point which is probably not too important is that sometimes the environment can actually change the color of a pigment. Most industries will try to avoid making pigments like that but one has to be aware that occasionally a pigment that looks okay as a powder can look different embedded in a polymer say. So try your approach first on a few well known pigments. [from Malcolm Gillies] I'm not sure how much you already know, but for a reasonable first approximation, just multiply the absorption spectrum with the power spectrum of your illuminant, and then multiply against each CIE standard observer sensitivity curve for the three primaries and integrate. This will give you the CIE XYZ values for the particular lighting condition, which you can convert into any other colourspace you like (RGB values for viewing on a computer, for instance). The following URLs might be useful: Poynton's Color FAQ http://www.inforamp.net/~poynton/notes/colour_and_gamma/ColorFAQ.html CIE COLORIMETRY TABLES http://www.hike.te.chiba-u.ac.jp/ikeda/CIE/table/intro.html efg's colour reference library http://www.efg2.com/lab/library/Color.htm From chemistry-request@server.ccl.net Mon Jul 10 04:29:58 2000 Received: from nenuphar.saclay.cea.fr (nenuphar.saclay.cea.fr [132.166.192.7]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id EAA31817 for ; Mon, 10 Jul 2000 04:29:58 -0400 Received: from muguet.saclay.cea.fr (muguet.saclay.cea.fr [132.166.192.6]) by nenuphar.saclay.cea.fr (8.9.1a/8.9.1/CEAnet-relay-5.0.D20+Y2K) with ESMTP id KAA22832 for ; Mon, 10 Jul 2000 10:29:43 +0200 (MET DST) Received: from petunia.bruyeres.cea.fr (petunia.bruyeres.cea.fr [132.165.64.1]) by muguet.saclay.cea.fr (8.9.1a/8.9.1/CEAnet-relay-5.2.D20+Y2K) with ESMTP id KAA17282 for ; Mon, 10 Jul 2000 10:29:38 +0200 (MET DST) Received: from styx.bruyeres.cea.fr (styx-e76.bruyeres.cea.fr [132.165.76.3]) by petunia.bruyeres.cea.fr (8.9.3/jtpda-5.3.2) with ESMTP id KAA01664 for ; Mon, 10 Jul 2000 10:29:36 +0200 (MET DST) Received: from (smap@localhost) by styx.bruyeres.cea.fr (8.9.3/jtpda-5.3.2) id KAA27071 for ; Mon, 10 Jul 2000 10:29:35 +0200 (MET DST) X-Authentication-Warning: styx.bruyeres.cea.fr: Processed from queue /usr/local/spool/mqueue X-Authentication-Warning: styx.bruyeres.cea.fr: Processed by smap with -C /etc/mail/sendmail.cf Received: from indre.ripault.cea.fr(132.165.32.1) by styx via smap id sma027003; Mon Jul 10 10:29:17 2000 Received: from ripault.cea.fr (IDENT:mathieu@muanne.ripault.cea.fr [132.165.32.7]) by ripault.cea.fr. (8.9.3/8.7.3) with ESMTP id KAA05859 for ; Mon, 10 Jul 2000 10:06:22 +0200 Sender: mathieu@ripault.cea.fr Message-ID: <3969845C.FD83E36@ripault.cea.fr> Date: Mon, 10 Jul 2000 10:07:56 +0200 From: Didier MATHIEU Organization: CEA X-Mailer: Mozilla 4.72 [fr] (X11; U; Linux 2.2.14-5.0 i686) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: Specific Buckingham parameters in Tinker Content-Type: multipart/alternative; boundary="------------30F01F00174DEB9A75161471" --------------30F01F00174DEB9A75161471 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hello, As a first step in the modelling of a family of organic crystals, I consider using the simple Buckingham potential of Gavezzotti and Filippini (in: Computational Approaches in Supramolecular Chemistry, G. Wipff, ed. Kluwer, pp. 51-62 (1994)). However, the A,B,C parameters in the expression E=Aexp(-BR)-C/R^6 do not obey the usual combinations rules. On the other hand, it seems that the Tinker program I use does expect such rules. Is it nonetheless possible to specify independent A,B,C parameters for each atom pair to the program, or is it necessary to modify the programs in order to introduce the extra degree of freedom required ? Sincerely yours. -- Didier MATHIEU CEA - Le Ripault, BP 16 37260 Monts (France) Tel. 33(0)2.47.34.41.85 --------------30F01F00174DEB9A75161471 Content-Type: text/html; charset=us-ascii Content-Transfer-Encoding: 7bit Hello,

As a first step in the modelling of a family of organic crystals, I consider using the simple Buckingham potential of Gavezzotti and Filippini (in: Computational Approaches in Supramolecular Chemistry, G. Wipff, ed. Kluwer, pp. 51-62 (1994)).
However, the A,B,C parameters in the expression E=Aexp(-BR)-C/R^6 do not obey the usual combinations rules.
On the other hand, it seems that the Tinker program I use does expect such rules.
Is it nonetheless possible to specify independent A,B,C parameters for each atom pair to the program, or is it necessary to modify the programs in order to introduce the extra degree of freedom required ?

Sincerely yours. 

-- 
Didier MATHIEU
CEA - Le Ripault, BP 16
37260 Monts (France)
Tel. 33(0)2.47.34.41.85
  --------------30F01F00174DEB9A75161471-- From chemistry-request@server.ccl.net Mon Jul 10 11:47:18 2000 Received: from kabir.gqt.uff.br (edu@kabir.gqt.uff.br [200.20.3.219]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA02577 for ; Mon, 10 Jul 2000 11:47:04 -0400 Received: (from edu@localhost) by kabir.gqt.uff.br (8.9.3/8.9.3) id NAA05487 for CHEMISTRY@ccl.net; Mon, 10 Jul 2000 13:34:57 -0300 Date: Mon, 10 Jul 2000 13:34:57 -0300 From: Eduardo Hollauer Message-Id: <200007101634.NAA05487@kabir.gqt.uff.br> To: CHEMISTRY@ccl.net Dear CCL Friends Here follows a G98 job on a metal complex of Antimony (Sb) running DFT/B3LYP with a general basis set. The program seems to read properly all data set, however during the first SCF cycle it stops saying Cycle 1 Pass 0 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. No pruned grid is available for atomic number 51. E= -nan DIIS: error= nan at cycle 1. Logic error #1 in SortMO Error termination via Lnk1e in C:\G98W\l502.exe. Does anybody knows what should be done to fix it and have the job done ? Thanks for the attention ! Bye Eduardo Hollauer Below follows a short version of the output for those who want to have a look. ********************************************* Gaussian 98: x86-Win32-G98RevA.7 11-Apr-1999 30-Jun-2000 ********************************************* %chk=sbdft.chk -------------------------------------------------------------------- #P OPT DIRECT B3LYP/GEN GUESS=CARDS UNITS=AU PUNCH=MO PSEUDO=READ 6D -------------------------------------------------------------------- 1/14=-1,18=20,20=1,26=3,38=1/1,3; 2/9=110,17=6,18=5/2; 3/5=7,8=2,11=2,16=1,17=8,25=1,30=1/1,2,3; 4/11=1,14=1/1; 5/5=2,38=4,42=-5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(1); 99/10=32/99; 2/9=110/2; 3/5=7,6=1,8=2,11=2,16=1,17=8,25=1,30=1/1,2,3; 4/5=5,11=1,16=2/1; 5/5=2,38=4,42=-5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1,10=32/99; Leave Link 1 at Fri Jun 30 17:13:28 2000, MaxMem= 0 cpu: 3.0 (Enter C:\G98W\l101.exe) ----------- G90 SBS10C6 ----------- =================================================================================================================================== PSEUDOPOTENTIAL PARAMETERS =================================================================================================================================== CENTER ATOMIC VALENCE ANGULAR POWER COORDINATES NUMBER NUMBER ELECTRONS MOMENTUM OF R EXPONENT COEFFICIENT X Y Z =================================================================================================================================== 1 16 -2.830656 10.624639 -5.660577 No pseudopotential on this center. 2 16 2.830656-10.624639 -5.660577 No pseudopotential on this center. 3 6 -2.210748 8.441197 -3.378401 No pseudopotential on this center. 4 6 2.210748 -8.441197 -3.378401 No pseudopotential on this center. 5 16 0.856425 6.910905 -2.986283 No pseudopotential on this center. 6 16 -0.856425 -6.910905 -2.986283 No pseudopotential on this center. 7 16 -4.521328 7.351692 -1.071820 No pseudopotential on this center. 8 16 4.521328 -7.351692 -1.071820 No pseudopotential on this center. 9 6 0.000000 4.992206 -0.214280 No pseudopotential on this center. 10 6 0.000000 -4.992206 -0.214280 No pseudopotential on this center. 11 6 -2.418525 5.179625 0.663644 No pseudopotential on this center. 12 6 2.418525 -5.179625 0.663644 No pseudopotential on this center. 13 16 2.507882 2.947202 1.009160 No pseudopotential on this center. 14 16 -2.507882 -2.947202 1.009160 No pseudopotential on this center. 15 16 -3.756425 3.529269 3.358507 No pseudopotential on this center. 16 16 3.756425 -3.529269 3.358507 No pseudopotential on this center. 17 51 5 0.000000 0.000000 4.046683 F and up 1 -2.9095100 0.75490000 1 -12.4492100 2.83072000 S - F 0 5.8681900 7.55592000 2 1.1003600 -53.01395000 2 1.2179000 79.99053000 P - F 0 3.5143000 8.30360000 2 0.8646100 -29.04708000 2 0.9602900 45.56610000 D - F 0 2.4598100 9.22182000 2 0.7641500 7.92129000 =================================================================================================================================== There are 96 symmetry adapted basis functions of A symmetry. There are 96 symmetry adapted basis functions of B symmetry. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Leave Link 401 at Fri Jun 30 17:17:32 2000, MaxMem= 6291456 cpu: 95.0 (Enter C:\G98W\l502.exe) IExCor= 402 DFT=T Ex=B+HF Corr=LYP ScaHFX= 0.2000 ScaDFX= 0.8000 0.7200 1.0000 0.8100 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. IEnd= 125948 IEndB= 125948 NGot= 6291456 MDV= 6206789 LenX= 6206789 Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. No pruned grid is available for atomic number 51. E= -nan DIIS: error= nan at cycle 1. Logic error #1 in SortMO Error termination via Lnk1e in C:\G98W\l502.exe. Job cpu time: 0 days 0 hours 10 minutes 2.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 1 Scr= 1 From chemistry-request@server.ccl.net Mon Jul 10 14:35:50 2000 Received: from yogi.pc1.uni-duesseldorf.de (yogi.pc1.uni-duesseldorf.de [134.99.152.44]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA03566 for ; Mon, 10 Jul 2000 14:35:49 -0400 Received: (from jochen@localhost) by yogi.pc1.uni-duesseldorf.de (8.9.3/8.9.3) id UAA08435; Mon, 10 Jul 2000 20:36:15 +0200 MIME-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1 Message-ID: <14698.6047.181043.619887@yogi.pc1.uni-duesseldorf.de> Date: Mon, 10 Jul 2000 20:36:15 +0200 (CEST) From: Jochen Kuepper To: AHMED MOHAMED EL-SHAFEI Cc: chemistry@ccl.net Subject: CCL:Fortran Compiler for IRIX 6.2 In-Reply-To: <39690EAD.41A8F6CB@unity.ncsu.edu> References: <39690EAD.41A8F6CB@unity.ncsu.edu> X-Mailer: VM 6.72 under 21.1 (patch 9) "Canyonlands" XEmacs Lucid Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id OAA03567 AHMED MOHAMED EL-SHAFEI writes: > Does any one know of any fortran Compiler web site for IRIX 6.2 free? > I was trying to install a fortran compiler to get G94 running on a > silicon graphics machine, but I could not find any available free > downloadable Fortran Compiler! http://gcc.gnu.org/ It might not help you with Gaussian, though ;-( But then I don“t know. Jochen -- Heinrich-Heine-Universität, Institut für Physikalische Chemie I Universitätsstr. 1, Geb. 26.43 Raum 02.29 40225 Düsseldorf, Germany phone ++49-211-8113681 http://www.Jochen-Kuepper.de fax ++49-211-8115195